Molecule

ID:21752

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrO₃
Molecular Mass
287.1497
Exact Mass
286.02045634
Charge
0
InChI
InChI=1S/C12H15BrO3/c1-8(2)5-6-16-11-4-3-9(12(14)15)7-10(11)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKey
KTCWWHPQAHQZMX-UHFFFAOYSA-N
Canonic Smiles
CC(CCOc1ccc(cc1Br)C(=O)O)C
Isomeric Smiles
C(=O)(c1cc(c(cc1)OCCC(C)C)Br)O
Calculated Properties
JChem
Acid pKa
4.229158
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5616984
LogD (pH = 7.4)
0.8394217
Log P
3.8528283
Molar Refractivity
65.8224
Polarizability
25.391108
Polar Surface Area
46.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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